({1-[(3-fluorophenyl)methyl]-1H-indol-3-yl}sulfanyl)methanimidamide

• ChemBase ID: 113603
• Molecular Formular: C16H14FN3S
• Molecular Mass: 299.3658632
• Monoisotopic Mass: 299.08924668
• SMILES: n1(cc(c2c1cccc2)SC(=N)N)Cc1cc(F)ccc1
• Canonical SMILES: NC(=N)Sc1cn(c2c1cccc2)Cc1cccc(c1)F
• InChI: InChI=1S/C16H14FN3S/c17-12-5-3-4-11(8-12)9-20-10-15(21-16(18)19)13-6-1-2-7-14(13)20/h1-8,10H,9H2,(H3,18,19)
• InChIKey: PHBFENKFWFSVGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[(3-fluorophenyl)methyl]-1H-indol-3-yl}sulfanyl)methanimidamide
• IUPAC Traditional name: ({1-[(3-fluorophenyl)methyl]indol-3-yl}sulfanyl)methanimidamide
• Synonyms: 1-(3-Fluorobenzyl)-1H-indol-3-yl imidothiocarbamate hydroiodide

Database IDs

• MDL Number: MFCD04440714
• PubChem SID: 162099257
• PubChem CID: 2049424

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5741894
• LogD (pH = 7.4): 1.9797804
• Log P: 3.980957
• Molar Refractivity: 95.7167 cm^3
• Polarizability: 33.30289 Å^3
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.941

Product Information

• Purity: 95+%
• Salt Data: HI